5-[(1-benzylindol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C22H19N3O3 — CID 3114175

IUPAC5-[(1-benzylindol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C(=O)N(C)C1=O
InChIInChI=1S/C22H19N3O3/c1-23-20(26)18(21(27)24(2)22(23)28)12-16-14-25(13-15-8-4-3-5-9-15)19-11-7-6-10-17(16)19/h3-12,14H,13H2,1-2H3
InChIKeyVLNKFANNJDIHFV-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.12
Rot. Bonds3

About 5-[(1-benzylindol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(1-benzylindol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 3114175) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 5-[(1-benzylindol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(1-benzylindol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID3114175
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name5-[(1-benzylindol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C(=O)N(C)C1=O
InChIInChI=1S/C22H19N3O3/c1-23-20(26)18(21(27)24(2)22(23)28)12-16-14-25(13-15-8-4-3-5-9-15)19-11-7-6-10-17(16)19/h3-12,14H,13H2,1-2H3
InChIKeyVLNKFANNJDIHFV-UHFFFAOYSA-N
XLogP3.12
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzylindol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(1-benzylindol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 3114175) is 5-[(1-benzylindol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(1-benzylindol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(1-benzylindol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C(=O)N(C)C1=O.
What is the InChIKey of 5-[(1-benzylindol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is VLNKFANNJDIHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-23-20(26)18(21(27)24(2)22(23)28)12-16-14-25(13-15-8-4-3-5-9-15)19-11-7-6-10-17(16)19/h3-12,14H,13H2,1-2H3.
What are the key properties of 5-[(1-benzylindol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(1-benzylindol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 373.41 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzylindol-3-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3114175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).